[2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate

C49H62Br2N4O7 — CID 150561418

IUPAC[2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
SMILESCCN(Cc1cc(C(=O)OCC(COC(=O)C(C)c2ccc3cc(OC)ccc3c2)OC(=O)c2cc(Br)c(N)c(CN(CC)C3CCCCC3)c2)cc(Br)c1N)C1CCCCC1
InChIInChI=1S/C49H62Br2N4O7/c1-5-54(39-13-9-7-10-14-39)27-37-22-35(25-43(50)45(37)52)48(57)61-30-42(29-60-47(56)31(3)32-17-18-34-24-41(59-4)20-19-33(34)21-32)62-49(58)36-23-38(46(53)44(51)26-36)28-55(6-2)40-15-11-8-12-16-40/h17-26,31,39-40,42H,5-16,27-30,52-53H2,1-4H3
InChIKeyIJXUNMAHQGRLQS-UHFFFAOYSA-N
MW978.86 g/mol
LogP10.58
Rot. Bonds18

About [2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate

[2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate (PubChem CID 150561418) has the molecular formula C49H62Br2N4O7 and a molecular weight of 978.86 g/mol. Its IUPAC name is [2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate.

Molecular Properties

Compound Name[2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
PubChem CID150561418
Molecular FormulaC49H62Br2N4O7
Molecular Weight978.86 g/mol
Exact Mass976.30
IUPAC Name[2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
SMILESCCN(Cc1cc(C(=O)OCC(COC(=O)C(C)c2ccc3cc(OC)ccc3c2)OC(=O)c2cc(Br)c(N)c(CN(CC)C3CCCCC3)c2)cc(Br)c1N)C1CCCCC1
InChIInChI=1S/C49H62Br2N4O7/c1-5-54(39-13-9-7-10-14-39)27-37-22-35(25-43(50)45(37)52)48(57)61-30-42(29-60-47(56)31(3)32-17-18-34-24-41(59-4)20-19-33(34)21-32)62-49(58)36-23-38(46(53)44(51)26-36)28-55(6-2)40-15-11-8-12-16-40/h17-26,31,39-40,42H,5-16,27-30,52-53H2,1-4H3
InChIKeyIJXUNMAHQGRLQS-UHFFFAOYSA-N
XLogP10.58
TPSA146.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.86
LogP ≤ 510.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate?
The IUPAC name of [2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate (CID 150561418) is [2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate.
What is the SMILES notation for [2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate?
The canonical SMILES for [2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate is CCN(Cc1cc(C(=O)OCC(COC(=O)C(C)c2ccc3cc(OC)ccc3c2)OC(=O)c2cc(Br)c(N)c(CN(CC)C3CCCCC3)c2)cc(Br)c1N)C1CCCCC1.
What is the InChIKey of [2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate?
The InChIKey is IJXUNMAHQGRLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62Br2N4O7/c1-5-54(39-13-9-7-10-14-39)27-37-22-35(25-43(50)45(37)52)48(57)61-30-42(29-60-47(56)31(3)32-17-18-34-24-41(59-4)20-19-33(34)21-32)62-49(58)36-23-38(46(53)44(51)26-36)28-55(6-2)40-15-11-8-12-16-40/h17-26,31,39-40,42H,5-16,27-30,52-53H2,1-4H3.
What are the key properties of [2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate?
[2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate has a molecular weight of 978.86 g/mol, XLogP of 10.58, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate is sourced from PubChem (CID 150561418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).